1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea

C24H25ClF3N7O — CID 70674989

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H25ClF3N7O/c1-15-29-21(14-22(30-15)35-10-8-34(2)9-11-35)31-16-4-3-5-17(12-16)32-23(36)33-18-6-7-20(25)19(13-18)24(26,27)28/h3-7,12-14H,8-11H2,1-2H3,(H,29,30,31)(H2,32,33,36)
InChIKeyITLPVLLAPQMEHN-UHFFFAOYSA-N
MW519.96 g/mol
LogP5.60
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 70674989) has the molecular formula C24H25ClF3N7O and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID70674989
Molecular FormulaC24H25ClF3N7O
Molecular Weight519.96 g/mol
Exact Mass519.18
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H25ClF3N7O/c1-15-29-21(14-22(30-15)35-10-8-34(2)9-11-35)31-16-4-3-5-17(12-16)32-23(36)33-18-6-7-20(25)19(13-18)24(26,27)28/h3-7,12-14H,8-11H2,1-2H3,(H,29,30,31)(H2,32,33,36)
InChIKeyITLPVLLAPQMEHN-UHFFFAOYSA-N
XLogP5.60
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 70674989) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea is Cc1nc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is ITLPVLLAPQMEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7O/c1-15-29-21(14-22(30-15)35-10-8-34(2)9-11-35)31-16-4-3-5-17(12-16)32-23(36)33-18-6-7-20(25)19(13-18)24(26,27)28/h3-7,12-14H,8-11H2,1-2H3,(H,29,30,31)(H2,32,33,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 519.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 70674989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).